CID 156741031

C11H17BN4O2 — CID 156741031

IUPAC—
SMILES[B]Cc1cnc(NCC(=O)OCC)c(NCC)n1
InChIInChI=1S/C11H17BN4O2/c1-3-13-11-10(14-6-8(5-12)16-11)15-7-9(17)18-4-2/h6H,3-5,7H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyCQRBKZLZPNSWIF-UHFFFAOYSA-N
MW248.09 g/mol
LogP0.55
Rot. Bonds7

About CID 156741031

CID 156741031 (PubChem CID 156741031) has the molecular formula C11H17BN4O2 and a molecular weight of 248.09 g/mol.

Molecular Properties

Compound NameCID 156741031
PubChem CID156741031
Molecular FormulaC11H17BN4O2
Molecular Weight248.09 g/mol
Exact Mass248.14
IUPAC Name—
SMILES[B]Cc1cnc(NCC(=O)OCC)c(NCC)n1
InChIInChI=1S/C11H17BN4O2/c1-3-13-11-10(14-6-8(5-12)16-11)15-7-9(17)18-4-2/h6H,3-5,7H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyCQRBKZLZPNSWIF-UHFFFAOYSA-N
XLogP0.55
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156741031?
The IUPAC name of CID 156741031 (CID 156741031) is not available.
What is the SMILES notation for CID 156741031?
The canonical SMILES for CID 156741031 is [B]Cc1cnc(NCC(=O)OCC)c(NCC)n1.
What is the InChIKey of CID 156741031?
The InChIKey is CQRBKZLZPNSWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BN4O2/c1-3-13-11-10(14-6-8(5-12)16-11)15-7-9(17)18-4-2/h6H,3-5,7H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of CID 156741031?
CID 156741031 has a molecular weight of 248.09 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156741031 is sourced from PubChem (CID 156741031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).